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US20240368153, Example 12-1

E3L035009
Internal ID: BDB035009
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB035009/BDB035009.sdf
Basic Properties
Compound ID
E3L035009
Internal ID
BDB035009
Molecular formula
C14H11BrN4O
Molecular weight
331.173000
Exact mass
330.011623
XLogP
3.1599
TPSA
83.8000
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 1409.00000000 nM
5 activity record(s) imported
InChIKey
GXYOUAQZIMSARE-UHFFFAOYSA-N
SMILES
Nc1nc2cc(NC(=O)c3ccccc3)[nH]c2cc1Br
Aliases
BDBM703936 (preferred) US20240368153, Example 12-1 (source_name) BDBM703936 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9BQA1 WDR77;MEP50;WD45;HKMT1069;Nbla10071
Methylosome protein WDR77		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM703936 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM703936 Open - 10.7270/Q2S75MVQ
PubChem CID172487059 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc2cc(NC(=O)c3ccccc3)[nH]c2cc1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035009/BDB035009.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035009/BDB035009.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035009/BDB035009.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035009/BDB035009.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035009/BDB035009.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703936 IC50 >100000 nM Low DOI: 10.7270/Q2S75MVQ 2 source records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703936 IC50 1409 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703936 Kd 6290 nM Low DOI: 10.7270/Q2S75MVQ 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM703936 Kd 2540 nM Low DOI: 10.7270/Q2S75MVQ 1